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dc.contributor.advisor赵仪
dc.contributor.author钟欣欣
dc.date.accessioned2016-01-14T02:48:50Z
dc.date.available2016-01-14T02:48:50Z
dc.date.issued2014-02-26 15:12:52.0
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/76972
dc.description.abstract复杂体系量子动力学理论方法的发展和应用一直是学术界研究的热点和难点之一,尤其是近年来发展起来的有机半导体器件中电荷及能量转移对该领域的理论方法提出了新挑战。该类体系中强的电声耦合作用和载流子相干运动,使得较成熟的相干能带理论和局域蛙跳模型均无法直接应用,导致人们对载流子迁移机理的理解还存在争议。因此,本论文针对有机半导体载流子迁移机理这一问题,发展了一种新的波包扩散方法,尝试将载流子能带和蛙跳传输统一起来解释其运动规律,并结合电子结构计算预测真实分子体系中的载流子运动和迁移率。论文主要内容如下: 首先,我们把核运动对分子单元的能量(位能)和分子间电子耦合强度的效果作为实数随机涨落,发展了...
dc.description.abstractQuantum dynamics theory in complex systems is one of hot topics in theoretical chemistry because it meets a challenge in numerical performance. Meanwhile, such a kind of theory is urgently needed in the explanation of mechanism for carrier transfer in organic semiconductors. In these systems, the well-developed band-like theory and hopping-type model cannot be straightforwardly applied to their ca...
dc.language.isozh_CN
dc.relation.urihttps://catalog.xmu.edu.cn/opac/openlink.php?strText=40179&doctype=ALL&strSearchType=callno
dc.source.urihttps://etd.xmu.edu.cn/detail.asp?serial=38910
dc.subject载流子转移
dc.subject含时波包扩散
dc.subject精细平衡原理
dc.subject随机薛定谔方程
dc.subjectCarrier transfer
dc.subjectTime-dependent wavepacket diffusion method
dc.subjectDetailed balance principle
dc.subjectStochastic Schr&Ouml
dc.subjectdinger equation
dc.title复杂分子体系中电荷/能量转移的动力学理论
dc.title.alternativeTheories on Dynamics of Charge and Energy Transfer in Complex Molecular Systems
dc.typethesis
dc.date.replied2013-05-30
dc.description.note学位:理学博士
dc.description.note院系专业:化学化工学院_物理化学(含化学物理)
dc.description.note学号:20520100153684


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